Crystallography Open Database

Information card for entry 7109254

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Coordinates	7109254.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PCBM
Formula	C72 H14 O2
Calculated formula	C72 H14 O2
Title of publication	Solvent-free phenyl-C61-butyric acid methyl ester (PCBM) from clathrates: insights for organic photovoltaics from crystal structures and molecular dynamics
Authors of publication	Mose Casalegno; Stefano Zanardi; Francesco Frigerio; Riccardo Po; Chiara Carbonera; Gianluigi Marra; Tommaso Nicolini; Guido Raos; Stefano Valdo Meille
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	4525
a	13.49507 ± 0.00045 Å
b	15.15724 ± 0.00038 Å
c	19.09638 ± 0.00069 Å
α	90°
β	107.142 ± 0.0022°
γ	90°
Cell volume	3732.6 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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